3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium

C11H18O4Zr — CID 174718460

IUPAC3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium
SMILESCC(=O)C(OC(C)(C)C)(C(C)=O)C(C)=O.[Zr]
InChIInChI=1S/C11H18O4.Zr/c1-7(12)11(8(2)13,9(3)14)15-10(4,5)6;/h1-6H3;
InChIKeyKOUVKUIXSWXFOF-UHFFFAOYSA-N
MW305.49 g/mol
LogP1.30
Rot. Bonds4

About 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium

3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium (PubChem CID 174718460) has the molecular formula C11H18O4Zr and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium.

Molecular Properties

Compound Name3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium
PubChem CID174718460
Molecular FormulaC11H18O4Zr
Molecular Weight305.49 g/mol
Exact Mass304.03
IUPAC Name3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium
SMILESCC(=O)C(OC(C)(C)C)(C(C)=O)C(C)=O.[Zr]
InChIInChI=1S/C11H18O4.Zr/c1-7(12)11(8(2)13,9(3)14)15-10(4,5)6;/h1-6H3;
InChIKeyKOUVKUIXSWXFOF-UHFFFAOYSA-N
XLogP1.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium?
The IUPAC name of 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium (CID 174718460) is 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium.
What is the SMILES notation for 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium?
The canonical SMILES for 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium is CC(=O)C(OC(C)(C)C)(C(C)=O)C(C)=O.[Zr].
What is the InChIKey of 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium?
The InChIKey is KOUVKUIXSWXFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4.Zr/c1-7(12)11(8(2)13,9(3)14)15-10(4,5)6;/h1-6H3;.
What are the key properties of 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium?
3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium has a molecular weight of 305.49 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-[(2-methylpropan-2-yl)oxy]pentane-2,4-dione;zirconium is sourced from PubChem (CID 174718460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).